Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111)

Bjørk Hammer, Matthias Scheffler, Karsten Wedel Jacobsen, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

343 Downloads (Pure)

Abstract

We present ab initio density functional calculations within the generalized gradient approximation for H-2 dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment. We show that even for a noble metal, the d electrons are important for the molecule-surface interaction.
Original languageEnglish
JournalPhysical Review Letters
Volume73
Issue number10
Pages (from-to)1400-1403
ISSN0031-9007
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • SYSTEMS
  • EXCHANGE
  • CHEMISORPTION
  • STATE
  • DESORPTION
  • ACTIVATED ADSORPTION
  • COPPER
  • COLLISIONS
  • HYDROGEN
  • DYNAMICS

Fingerprint Dive into the research topics of 'Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111)'. Together they form a unique fingerprint.

Cite this